Probing multiple core-hole interactions in the nitrogen K-edge of DNA base pairs by multidimensional attosecond X-ray spectroscopy. A simulation study.
Two-dimensional X-ray correlation spectroscopy (2DXCS) signals of the isolated DNA bases and Watson-Crick base pairs which contain multiple absorbing nitrogen atoms are calculated. Core-hole excited states are calculated using density functional theory with the B3LYP functional and 6-311G** basis set. Sum over states calculations of the signals reveal changes in cross-peak intensities between hydrogen-bonded and stacked base pairs. Nucleobase analogues are proposed for investigating base-stacking and hydrogen-bonding interactions.
Healion
Daniel M
DM
Department of Chemistry, University of California Irvine, 456 Rowland Hall, Irvine, California 92697, USA.
Schweigert
Igor V
IV
Mukamel
Shaul
S
D000465:Algorithms; D020029:Base Pairing; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*
D004247:DNA; D009584:Nitrogen